(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide

C42H52F2N8O9 — CID 134352323

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide (PubChem CID 134352323) has the molecular formula C42H52F2N8O9 and a molecular weight of 850.92 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide
• PubChem CID: 134352323
• Molecular Formula: C42H52F2N8O9
• Molecular Weight: 850.92 g/mol
• Exact Mass: 850.38
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide
• SMILES: C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C42H52F2N8O9/c1-21-14-33-41(59)61-24(4)34(40(58)51-12-7-8-31(51)39(57)50(6)35(23(3)53)37(55)45-22(2)38(56)52(33)20-21)48-36(54)30(17-25-15-27(43)18-28(44)16-25)47-42(60)46-29-10-9-26-11-13-49(5)32(26)19-29/h9-11,13,15-16,18-19,21-24,30-31,33-35,53H,7-8,12,14,17,20H2,1-6H3,(H,45,55)(H,48,54)(H2,46,47,60)/t21-,22+,23+,24+,30+,31+,33+,34+,35+/m1/s1
• InChIKey: LQCADBFOYCYMGV-VCPVGGIXSA-N
• XLogP: 1.56
• TPSA: 211.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	850.92
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide (CID 134352323) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide is C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide?

The InChIKey is LQCADBFOYCYMGV-VCPVGGIXSA-N. The full InChI is InChI=1S/C42H52F2N8O9/c1-21-14-33-41(59)61-24(4)34(40(58)51-12-7-8-31(51)39(57)50(6)35(23(3)53)37(55)45-22(2)38(56)52(33)20-21)48-36(54)30(17-25-15-27(43)18-28(44)16-25)47-42(60)46-29-10-9-26-11-13-49(5)32(26)19-29/h9-11,13,15-16,18-19,21-24,30-31,33-35,53H,7-8,12,14,17,20H2,1-6H3,(H,45,55)(H,48,54)(H2,46,47,60)/t21-,22+,23+,24+,30+,31+,33+,34+,35+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide?

(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide has a molecular weight of 850.92 g/mol, XLogP of 1.56, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide is sourced from PubChem (CID 134352323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).